6-N-[(2,4-dimethoxyphenyl)methyl]-2-(1-fluoroethyl)-4-N-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-propan-2-yloxy-2-pyridinyl]pyrimidine-4,6-diamine

C30H36FN7O4 — CID 170305734

IUPAC6-N-[(2,4-dimethoxyphenyl)methyl]-2-(1-fluoroethyl)-4-N-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-propan-2-yloxy-2-pyridinyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(Nc3cc(OC(C)C)c(-c4cnn([C@H]5CCOC5)c4)cn3)nc(C(C)F)n2)c(OC)c1
InChIInChI=1S/C30H36FN7O4/c1-18(2)42-26-11-27(33-15-24(26)21-14-34-38(16-21)22-8-9-41-17-22)35-29-12-28(36-30(37-29)19(3)31)32-13-20-6-7-23(39-4)10-25(20)40-5/h6-7,10-12,14-16,18-19,22H,8-9,13,17H2,1-5H3,(H2,32,33,35,36,37)/t19?,22-/m0/s1
InChIKeyVUERIHAOZXYEAM-BPARTEKVSA-N
MW577.66 g/mol
LogP5.89
Rot. Bonds12

About 6-N-[(2,4-dimethoxyphenyl)methyl]-2-(1-fluoroethyl)-4-N-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-propan-2-yloxy-2-pyridinyl]pyrimidine-4,6-diamine

6-N-[(2,4-dimethoxyphenyl)methyl]-2-(1-fluoroethyl)-4-N-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-propan-2-yloxy-2-pyridinyl]pyrimidine-4,6-diamine (PubChem CID 170305734) has the molecular formula C30H36FN7O4 and a molecular weight of 577.66 g/mol. Its IUPAC name is 6-N-[(2,4-dimethoxyphenyl)methyl]-2-(1-fluoroethyl)-4-N-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-propan-2-yloxy-2-pyridinyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(2,4-dimethoxyphenyl)methyl]-2-(1-fluoroethyl)-4-N-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-propan-2-yloxy-2-pyridinyl]pyrimidine-4,6-diamine
PubChem CID170305734
Molecular FormulaC30H36FN7O4
Molecular Weight577.66 g/mol
Exact Mass577.28
IUPAC Name6-N-[(2,4-dimethoxyphenyl)methyl]-2-(1-fluoroethyl)-4-N-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-propan-2-yloxy-2-pyridinyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(Nc3cc(OC(C)C)c(-c4cnn([C@H]5CCOC5)c4)cn3)nc(C(C)F)n2)c(OC)c1
InChIInChI=1S/C30H36FN7O4/c1-18(2)42-26-11-27(33-15-24(26)21-14-34-38(16-21)22-8-9-41-17-22)35-29-12-28(36-30(37-29)19(3)31)32-13-20-6-7-23(39-4)10-25(20)40-5/h6-7,10-12,14-16,18-19,22H,8-9,13,17H2,1-5H3,(H2,32,33,35,36,37)/t19?,22-/m0/s1
InChIKeyVUERIHAOZXYEAM-BPARTEKVSA-N
XLogP5.89
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-N-[(2,4-dimethoxyphenyl)methyl]-2-(1-fluoroethyl)-4-N-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-propan-2-yloxy-2-pyridinyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine
CID 170305748
4-N-[(2,4-dimethoxyphenyl)methyl]-2-[(1R)-1-fluoroethyl]pyrimidine-4,6-diamine
CID 175947842
N-[(2,4-dimethoxyphenyl)methyl]-5-(oxolan-3-yl)pyridazin-3-amine
CID 90287937
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769004
2-chloro-4-methoxy-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyridine
CID 170305651
2-methoxy-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]aniline
CID 170965371
3-bromo-N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)pyrazolo[4,3-c]pyridin-4-amine
CID 163207711
N-[(2,4-dimethoxyphenyl)methyl]-4,5-diiodopyridin-2-amine
CID 167328439
1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-4-(1,2,4-triazol-1-yl)piperidine
CID 75470816
N-[(2,4-dimethoxyphenyl)methyl]pyrazin-2-amine
CID 60966861
N-[(2,4-dimethoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 155538985
2-[1-(oxolan-3-yl)pyrazol-4-yl]propan-1-amine
CID 105449225

Frequently Asked Questions

What is the IUPAC name of 6-N-[(2,4-dimethoxyphenyl)methyl]-2-(1-fluoroethyl)-4-N-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-propan-2-yloxy-2-pyridinyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(2,4-dimethoxyphenyl)methyl]-2-(1-fluoroethyl)-4-N-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-propan-2-yloxy-2-pyridinyl]pyrimidine-4,6-diamine (CID 170305734) is 6-N-[(2,4-dimethoxyphenyl)methyl]-2-(1-fluoroethyl)-4-N-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-propan-2-yloxy-2-pyridinyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(2,4-dimethoxyphenyl)methyl]-2-(1-fluoroethyl)-4-N-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-propan-2-yloxy-2-pyridinyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(2,4-dimethoxyphenyl)methyl]-2-(1-fluoroethyl)-4-N-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-propan-2-yloxy-2-pyridinyl]pyrimidine-4,6-diamine is COc1ccc(CNc2cc(Nc3cc(OC(C)C)c(-c4cnn([C@H]5CCOC5)c4)cn3)nc(C(C)F)n2)c(OC)c1.
What is the InChIKey of 6-N-[(2,4-dimethoxyphenyl)methyl]-2-(1-fluoroethyl)-4-N-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-propan-2-yloxy-2-pyridinyl]pyrimidine-4,6-diamine?
The InChIKey is VUERIHAOZXYEAM-BPARTEKVSA-N. The full InChI is InChI=1S/C30H36FN7O4/c1-18(2)42-26-11-27(33-15-24(26)21-14-34-38(16-21)22-8-9-41-17-22)35-29-12-28(36-30(37-29)19(3)31)32-13-20-6-7-23(39-4)10-25(20)40-5/h6-7,10-12,14-16,18-19,22H,8-9,13,17H2,1-5H3,(H2,32,33,35,36,37)/t19?,22-/m0/s1.
What are the key properties of 6-N-[(2,4-dimethoxyphenyl)methyl]-2-(1-fluoroethyl)-4-N-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-propan-2-yloxy-2-pyridinyl]pyrimidine-4,6-diamine?
6-N-[(2,4-dimethoxyphenyl)methyl]-2-(1-fluoroethyl)-4-N-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-propan-2-yloxy-2-pyridinyl]pyrimidine-4,6-diamine has a molecular weight of 577.66 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(2,4-dimethoxyphenyl)methyl]-2-(1-fluoroethyl)-4-N-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-4-propan-2-yloxy-2-pyridinyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 170305734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).