4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine

C26H31FN6O — CID 71474184

IUPAC4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4ccnc(N)n4)cc3F)CC2)nc1
InChIInChI=1S/C26H31FN6O/c1-2-17-13-30-26(31-14-17)33-9-6-18(7-10-33)22-11-21(22)16-34-15-20-4-3-19(12-23(20)27)24-5-8-29-25(28)32-24/h3-5,8,12-14,18,21-22H,2,6-7,9-11,15-16H2,1H3,(H2,28,29,32)/t21-,22+/m0/s1
InChIKeyNGNRVSZCSUFFDW-FCHUYYIVSA-N
MW462.57 g/mol
LogP4.29
Rot. Bonds8

About 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine

4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine (PubChem CID 71474184) has the molecular formula C26H31FN6O and a molecular weight of 462.57 g/mol. Its IUPAC name is 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine
PubChem CID71474184
Molecular FormulaC26H31FN6O
Molecular Weight462.57 g/mol
Exact Mass462.25
IUPAC Name4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine
SMILESCCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4ccnc(N)n4)cc3F)CC2)nc1
InChIInChI=1S/C26H31FN6O/c1-2-17-13-30-26(31-14-17)33-9-6-18(7-10-33)22-11-21(22)16-34-15-20-4-3-19(12-23(20)27)24-5-8-29-25(28)32-24/h3-5,8,12-14,18,21-22H,2,6-7,9-11,15-16H2,1H3,(H2,28,29,32)/t21-,22+/m0/s1
InChIKeyNGNRVSZCSUFFDW-FCHUYYIVSA-N
XLogP4.29
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine (CID 71474184) is 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine is CCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(-c4ccnc(N)n4)cc3F)CC2)nc1.
What is the InChIKey of 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine?
The InChIKey is NGNRVSZCSUFFDW-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H31FN6O/c1-2-17-13-30-26(31-14-17)33-9-6-18(7-10-33)22-11-21(22)16-34-15-20-4-3-19(12-23(20)27)24-5-8-29-25(28)32-24/h3-5,8,12-14,18,21-22H,2,6-7,9-11,15-16H2,1H3,(H2,28,29,32)/t21-,22+/m0/s1.
What are the key properties of 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine?
4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine has a molecular weight of 462.57 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]-3-fluorophenyl]pyrimidin-2-amine is sourced from PubChem (CID 71474184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).