3-N-[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-methylpyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine

C27H33N9O2 — CID 162778820

IUPAC3-N-[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-methylpyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine
SMILESCOc1nc(N2CCOCC2)c(N)cc1Nc1ncc(C)c(-n2cc(CN(C)C)c(-c3ccccc3)n2)n1
InChIInChI=1S/C27H33N9O2/c1-18-15-29-27(30-22-14-21(28)25(31-26(22)37-4)35-10-12-38-13-11-35)32-24(18)36-17-20(16-34(2)3)23(33-36)19-8-6-5-7-9-19/h5-9,14-15,17H,10-13,16,28H2,1-4H3,(H,29,30,32)
InChIKeyLLWHUDADWSSODH-UHFFFAOYSA-N
MW515.62 g/mol
LogP3.27
Rot. Bonds8

About 3-N-[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-methylpyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine

3-N-[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-methylpyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine (PubChem CID 162778820) has the molecular formula C27H33N9O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-N-[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-methylpyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-methylpyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine
PubChem CID162778820
Molecular FormulaC27H33N9O2
Molecular Weight515.62 g/mol
Exact Mass515.28
IUPAC Name3-N-[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-methylpyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine
SMILESCOc1nc(N2CCOCC2)c(N)cc1Nc1ncc(C)c(-n2cc(CN(C)C)c(-c3ccccc3)n2)n1
InChIInChI=1S/C27H33N9O2/c1-18-15-29-27(30-22-14-21(28)25(31-26(22)37-4)35-10-12-38-13-11-35)32-24(18)36-17-20(16-34(2)3)23(33-36)19-8-6-5-7-9-19/h5-9,14-15,17H,10-13,16,28H2,1-4H3,(H,29,30,32)
InChIKeyLLWHUDADWSSODH-UHFFFAOYSA-N
XLogP3.27
TPSA119.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-N-(2-methoxy-6-morpholin-4-yl-5-nitro-3-pyridinyl)-5-methylpyrimidin-2-amine
CID 162778825
3-N-[4-[3-[(dimethylamino)methyl]-6-fluoroindol-1-yl]pyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine
CID 175394692
N-[5-[[6-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-fluoro-1-methyl-2H-pyrimidin-2-yl]amino]-6-methoxy-2-morpholin-4-yl-3-pyridinyl]prop-2-enamide
CID 154956666
3-bromo-N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]propanamide
CID 137443285
N-[5-[[4-[4-[(dimethylamino)methyl]-3-pyridin-3-ylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
CID 121268955
N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
CID 121269133
2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231
N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)phenyl]prop-2-enamide
CID 154589366
N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 167455053
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418
4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]morpholine
CID 28697636
N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide
CID 154589321

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-methylpyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine?
The IUPAC name of 3-N-[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-methylpyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine (CID 162778820) is 3-N-[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-methylpyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine.
What is the SMILES notation for 3-N-[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-methylpyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine?
The canonical SMILES for 3-N-[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-methylpyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine is COc1nc(N2CCOCC2)c(N)cc1Nc1ncc(C)c(-n2cc(CN(C)C)c(-c3ccccc3)n2)n1.
What is the InChIKey of 3-N-[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-methylpyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine?
The InChIKey is LLWHUDADWSSODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O2/c1-18-15-29-27(30-22-14-21(28)25(31-26(22)37-4)35-10-12-38-13-11-35)32-24(18)36-17-20(16-34(2)3)23(33-36)19-8-6-5-7-9-19/h5-9,14-15,17H,10-13,16,28H2,1-4H3,(H,29,30,32).
What are the key properties of 3-N-[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-methylpyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine?
3-N-[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-methylpyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine has a molecular weight of 515.62 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]-5-methylpyrimidin-2-yl]-2-methoxy-6-morpholin-4-ylpyridine-3,5-diamine is sourced from PubChem (CID 162778820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).