4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C28H30F2N6O — CID 135326821

IUPAC4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCc1ccc2c(NCC(F)CF)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C28H30F2N6O/c1-18-9-10-21-22(6-2-8-24(21)34-16-19(30)15-29)26(18)37-27-23(7-4-13-32-27)25-11-14-33-28(36-25)35-20-5-3-12-31-17-20/h2,4,6-11,13-14,19-20,31,34H,3,5,12,15-17H2,1H3,(H,33,35,36)/t19?,20-/m0/s1
InChIKeySLNSLSCSGBGHSM-ANYOKISRSA-N
MW504.59 g/mol
LogP5.68
Rot. Bonds9

About 4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 135326821) has the molecular formula C28H30F2N6O and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID135326821
Molecular FormulaC28H30F2N6O
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCc1ccc2c(NCC(F)CF)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C28H30F2N6O/c1-18-9-10-21-22(6-2-8-24(21)34-16-19(30)15-29)26(18)37-27-23(7-4-13-32-27)25-11-14-33-28(36-25)35-20-5-3-12-31-17-20/h2,4,6-11,13-14,19-20,31,34H,3,5,12,15-17H2,1H3,(H,33,35,36)/t19?,20-/m0/s1
InChIKeySLNSLSCSGBGHSM-ANYOKISRSA-N
XLogP5.68
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[5-(3-fluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine
CID 135328366
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
4-[2-[2-methyl-5-(3,3,3-trifluoropropylamino)naphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine
CID 135328517
(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
4-[2-[5-[[(1R)-2,2-difluorocyclopropyl]methylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-piperidin-3-ylpyrimidin-2-amine
CID 135328088
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-[(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
4-[2-[5-(4-fluoro-3-methylbutyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 159547365
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
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
2-methyl-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propanamide;hydrochloride
CID 135326929

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 135326821) is 4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is Cc1ccc2c(NCC(F)CF)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.
What is the InChIKey of 4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is SLNSLSCSGBGHSM-ANYOKISRSA-N. The full InChI is InChI=1S/C28H30F2N6O/c1-18-9-10-21-22(6-2-8-24(21)34-16-19(30)15-29)26(18)37-27-23(7-4-13-32-27)25-11-14-33-28(36-25)35-20-5-3-12-31-17-20/h2,4,6-11,13-14,19-20,31,34H,3,5,12,15-17H2,1H3,(H,33,35,36)/t19?,20-/m0/s1.
What are the key properties of 4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 504.59 g/mol, XLogP of 5.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(2,3-difluoropropylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 135326821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).