2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine

C42H53F5N12 — CID 123719409

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine
SMILESCC(C)c1cc(CC2CCCN2c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCN(C)CC3)n2)nc(Nc2cc(C3CCNCC3)nc(N3CCC(F)(F)C3)n2)c1
InChIInChI=1S/C42H53F5N12/c1-26(2)29-19-31(50-36(20-29)54-38-23-33(27-6-12-48-13-7-27)51-39(55-38)58-18-11-41(43,44)25-58)22-32-5-4-15-59(32)40-52-34(28-9-16-57(3)17-10-28)24-37(56-40)53-35-21-30(8-14-49-35)42(45,46)47/h8,14,19-21,23-24,26-28,32,48H,4-7,9-13,15-18,22,25H2,1-3H3,(H,49,52,53,56)(H,50,51,54,55)
InChIKeyRHDTXIHQWNTBMN-UHFFFAOYSA-N
MW820.96 g/mol
LogP8.02
Rot. Bonds11

About 2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine

2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine (PubChem CID 123719409) has the molecular formula C42H53F5N12 and a molecular weight of 820.96 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine
PubChem CID123719409
Molecular FormulaC42H53F5N12
Molecular Weight820.96 g/mol
Exact Mass820.44
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine
SMILESCC(C)c1cc(CC2CCCN2c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCN(C)CC3)n2)nc(Nc2cc(C3CCNCC3)nc(N3CCC(F)(F)C3)n2)c1
InChIInChI=1S/C42H53F5N12/c1-26(2)29-19-31(50-36(20-29)54-38-23-33(27-6-12-48-13-7-27)51-39(55-38)58-18-11-41(43,44)25-58)22-32-5-4-15-59(32)40-52-34(28-9-16-57(3)17-10-28)24-37(56-40)53-35-21-30(8-14-49-35)42(45,46)47/h8,14,19-21,23-24,26-28,32,48H,4-7,9-13,15-18,22,25H2,1-3H3,(H,49,52,53,56)(H,50,51,54,55)
InChIKeyRHDTXIHQWNTBMN-UHFFFAOYSA-N
XLogP8.02
TPSA123.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.96
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine with MolForge

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Related Compounds

2-(piperidin-1-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52946049
6-piperidin-3-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 86342102
2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-3-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 86342128
2-methyl-6-piperidin-3-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 86342166
2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 117685215
Cdk4/6-IN-9
CID 163321923
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166625744
5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166627766
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166627884
5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
CID 166627919
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166628426
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166629041

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine (CID 123719409) is 2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine is CC(C)c1cc(CC2CCCN2c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCN(C)CC3)n2)nc(Nc2cc(C3CCNCC3)nc(N3CCC(F)(F)C3)n2)c1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine?
The InChIKey is RHDTXIHQWNTBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53F5N12/c1-26(2)29-19-31(50-36(20-29)54-38-23-33(27-6-12-48-13-7-27)51-39(55-38)58-18-11-41(43,44)25-58)22-32-5-4-15-59(32)40-52-34(28-9-16-57(3)17-10-28)24-37(56-40)53-35-21-30(8-14-49-35)42(45,46)47/h8,14,19-21,23-24,26-28,32,48H,4-7,9-13,15-18,22,25H2,1-3H3,(H,49,52,53,56)(H,50,51,54,55).
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine?
2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine has a molecular weight of 820.96 g/mol, XLogP of 8.02, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 123719409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).