2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide

C30H34N6O2 — CID 135327303

IUPAC2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide
SMILESCCC(C)C(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12
InChIInChI=1S/C30H34N6O2/c1-4-19(2)28(37)35-25-11-5-9-23-22(25)13-12-20(3)27(23)38-29-24(10-7-16-32-29)26-14-17-33-30(36-26)34-21-8-6-15-31-18-21/h5,7,9-14,16-17,19,21,31H,4,6,8,15,18H2,1-3H3,(H,35,37)(H,33,34,36)/t19?,21-/m0/s1
InChIKeyNAQREDZVXCVMHC-QWAKEFERSA-N
MW510.64 g/mol
LogP5.94
Rot. Bonds8

About 2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide

2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide (PubChem CID 135327303) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide
PubChem CID135327303
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide
SMILESCCC(C)C(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12
InChIInChI=1S/C30H34N6O2/c1-4-19(2)28(37)35-25-11-5-9-23-22(25)13-12-20(3)27(23)38-29-24(10-7-16-32-29)26-14-17-33-30(36-26)34-21-8-6-15-31-18-21/h5,7,9-14,16-17,19,21,31H,4,6,8,15,18H2,1-3H3,(H,35,37)(H,33,34,36)/t19?,21-/m0/s1
InChIKeyNAQREDZVXCVMHC-QWAKEFERSA-N
XLogP5.94
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propanamide;hydrochloride
CID 135326929
3-methyl-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide
CID 135326643
N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzamide
CID 135328335
cis-(1S,2R)-2-methyl-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopropane-1-carboxamide
CID 135328260
trans-(1S,2S)-2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopropane-1-carboxamide
CID 135328110
(1R)-2-methyl-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide
CID 135328275
(3R)-4,4-difluoro-3-hydroxy-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pentanamide
CID 161083729
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
(2R)-1-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propan-2-ol
CID 175024623
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
(1S)-3-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]cyclopentane-1-carboxamide
CID 135328289
2-methyl-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide;hydrochloride
CID 135328195

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide?
The IUPAC name of 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) is 2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide.
What is the SMILES notation for 2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide?
The canonical SMILES for 2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide is CCC(C)C(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12.
What is the InChIKey of 2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide?
The InChIKey is NAQREDZVXCVMHC-QWAKEFERSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-4-19(2)28(37)35-25-11-5-9-23-22(25)13-12-20(3)27(23)38-29-24(10-7-16-32-29)26-14-17-33-30(36-26)34-21-8-6-15-31-18-21/h5,7,9-14,16-17,19,21,31H,4,6,8,15,18H2,1-3H3,(H,35,37)(H,33,34,36)/t19?,21-/m0/s1.
What are the key properties of 2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide?
2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide has a molecular weight of 510.64 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butanamide is sourced from PubChem (CID 135327303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).