N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-[[6-[[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxamide

C33H45N11O3 — CID 167444125

IUPACN-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-[[6-[[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)NCCN2C[C@H](C)O[C@@H](C)C2)cc1Nc1nn(C)c2nc(Nc3ccnc(N4CCC(CCO)CC4)c3)ncc12
InChIInChI=1S/C33H45N11O3/c1-21-19-43(20-22(2)47-21)13-10-35-32(46)25-15-28(23(3)36-17-25)39-30-27-18-37-33(40-31(27)42(4)41-30)38-26-5-9-34-29(16-26)44-11-6-24(7-12-44)8-14-45/h5,9,15-18,21-22,24,45H,6-8,10-14,19-20H2,1-4H3,(H,35,46)(H,39,41)(H,34,37,38,40)/t21-,22-/m0/s1
InChIKeyWVDDOTMDTPIPRI-VXKWHMMOSA-N
MW643.80 g/mol
LogP3.39
Rot. Bonds11

About N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-[[6-[[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxamide

N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-[[6-[[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxamide (PubChem CID 167444125) has the molecular formula C33H45N11O3 and a molecular weight of 643.80 g/mol. Its IUPAC name is N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-[[6-[[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-[[6-[[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxamide
PubChem CID167444125
Molecular FormulaC33H45N11O3
Molecular Weight643.80 g/mol
Exact Mass643.37
IUPAC NameN-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-[[6-[[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)NCCN2C[C@H](C)O[C@@H](C)C2)cc1Nc1nn(C)c2nc(Nc3ccnc(N4CCC(CCO)CC4)c3)ncc12
InChIInChI=1S/C33H45N11O3/c1-21-19-43(20-22(2)47-21)13-10-35-32(46)25-15-28(23(3)36-17-25)39-30-27-18-37-33(40-31(27)42(4)41-30)38-26-5-9-34-29(16-26)44-11-6-24(7-12-44)8-14-45/h5,9,15-18,21-22,24,45H,6-8,10-14,19-20H2,1-4H3,(H,35,46)(H,39,41)(H,34,37,38,40)/t21-,22-/m0/s1
InChIKeyWVDDOTMDTPIPRI-VXKWHMMOSA-N
XLogP3.39
TPSA158.48 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.80
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-[[6-[[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-[[6-[[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-[[6-[[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxamide (CID 167444125) is N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-[[6-[[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-[[6-[[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-[[6-[[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxamide is Cc1ncc(C(=O)NCCN2C[C@H](C)O[C@@H](C)C2)cc1Nc1nn(C)c2nc(Nc3ccnc(N4CCC(CCO)CC4)c3)ncc12.
What is the InChIKey of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-[[6-[[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxamide?
The InChIKey is WVDDOTMDTPIPRI-VXKWHMMOSA-N. The full InChI is InChI=1S/C33H45N11O3/c1-21-19-43(20-22(2)47-21)13-10-35-32(46)25-15-28(23(3)36-17-25)39-30-27-18-37-33(40-31(27)42(4)41-30)38-26-5-9-34-29(16-26)44-11-6-24(7-12-44)8-14-45/h5,9,15-18,21-22,24,45H,6-8,10-14,19-20H2,1-4H3,(H,35,46)(H,39,41)(H,34,37,38,40)/t21-,22-/m0/s1.
What are the key properties of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-[[6-[[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxamide?
N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-[[6-[[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxamide has a molecular weight of 643.80 g/mol, XLogP of 3.39, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-[[6-[[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 167444125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).