4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine

C29H30F2N6O — CID 135328088

IUPAC4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine
SMILESCc1ccc2c(NC[C@H]3CC3(F)F)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1
InChIInChI=1S/C29H30F2N6O/c1-18-9-10-21-22(6-2-8-24(21)35-16-19-15-29(19,30)31)26(18)38-27-23(7-4-13-33-27)25-11-14-34-28(37-25)36-20-5-3-12-32-17-20/h2,4,6-11,13-14,19-20,32,35H,3,5,12,15-17H2,1H3,(H,34,36,37)/t19-,20?/m1/s1
InChIKeyFRKISFCMGIQSBV-FIWHBWSRSA-N
MW516.60 g/mol
LogP6.02
Rot. Bonds8

About 4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine

4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine (PubChem CID 135328088) has the molecular formula C29H30F2N6O and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine
PubChem CID135328088
Molecular FormulaC29H30F2N6O
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine
SMILESCc1ccc2c(NC[C@H]3CC3(F)F)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1
InChIInChI=1S/C29H30F2N6O/c1-18-9-10-21-22(6-2-8-24(21)35-16-19-15-29(19,30)31)26(18)38-27-23(7-4-13-33-27)25-11-14-34-28(37-25)36-20-5-3-12-32-17-20/h2,4,6-11,13-14,19-20,32,35H,3,5,12,15-17H2,1H3,(H,34,36,37)/t19-,20?/m1/s1
InChIKeyFRKISFCMGIQSBV-FIWHBWSRSA-N
XLogP6.02
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[2-methyl-5-(3,3,3-trifluoropropylamino)naphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine
CID 135328517
4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine
CID 135328366
4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 135326821
4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 135327991
4-[2-[2-methyl-5-[[(2R)-2-methylbut-3-ynyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 159239852
(1S)-2-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1-phenylethanol
CID 135328262
N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide
CID 135327224
4-[2-[2-methyl-5-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 135328518
trans-(1R,2R)-2-[[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]cyclohexan-1-ol;hydrochloride
CID 135328005
N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 135326839
3-methyl-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide
CID 135326643
2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide
CID 135327303

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine?
The IUPAC name of 4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine (CID 135328088) is 4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine?
The canonical SMILES for 4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine is Cc1ccc2c(NC[C@H]3CC3(F)F)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1.
What is the InChIKey of 4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine?
The InChIKey is FRKISFCMGIQSBV-FIWHBWSRSA-N. The full InChI is InChI=1S/C29H30F2N6O/c1-18-9-10-21-22(6-2-8-24(21)35-16-19-15-29(19,30)31)26(18)38-27-23(7-4-13-33-27)25-11-14-34-28(37-25)36-20-5-3-12-32-17-20/h2,4,6-11,13-14,19-20,32,35H,3,5,12,15-17H2,1H3,(H,34,36,37)/t19-,20?/m1/s1.
What are the key properties of 4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine?
4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine has a molecular weight of 516.60 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 135328088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).