N-[2-[(2R)-2-ethylmorpholin-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 167444414

IUPACN-[2-[(2R)-2-ethylmorpholin-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
SMILESCC[C@@H]1CN(CCNC(=O)c2cnc(C)c(Nc3nn(C)c4nc(Nc5ccnc(N6CCC(CCO)CC6)c5)ncc34)c2)CCO1
InChIInChI=1S/C33H45N11O3/c1-4-26-21-43(14-16-47-26)13-10-35-32(46)24-17-28(22(2)36-19-24)39-30-27-20-37-33(40-31(27)42(3)41-30)38-25-5-9-34-29(18-25)44-11-6-23(7-12-44)8-15-45/h5,9,17-20,23,26,45H,4,6-8,10-16,21H2,1-3H3,(H,35,46)(H,39,41)(H,34,37,38,40)/t26-/m1/s1
InChIKeyLRNJDSRLFXASRX-AREMUKBSSA-N
MW643.80 g/mol
LogP3.39
Rot. Bonds12

About N-[2-[(2R)-2-ethylmorpholin-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-[(2R)-2-ethylmorpholin-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 167444414) has the molecular formula C33H45N11O3 and a molecular weight of 643.80 g/mol. Its IUPAC name is N-[2-[(2R)-2-ethylmorpholin-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-[(2R)-2-ethylmorpholin-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 CID167444414
Molecular FormulaC33H45N11O3
Molecular Weight643.80 g/mol
Exact Mass643.37
IUPAC NameN-[2-[(2R)-2-ethylmorpholin-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
SMILESCC[C@@H]1CN(CCNC(=O)c2cnc(C)c(Nc3nn(C)c4nc(Nc5ccnc(N6CCC(CCO)CC6)c5)ncc34)c2)CCO1
InChIInChI=1S/C33H45N11O3/c1-4-26-21-43(14-16-47-26)13-10-35-32(46)24-17-28(22(2)36-19-24)39-30-27-20-37-33(40-31(27)42(3)41-30)38-25-5-9-34-29(18-25)44-11-6-23(7-12-44)8-15-45/h5,9,17-20,23,26,45H,4,6-8,10-16,21H2,1-3H3,(H,35,46)(H,39,41)(H,34,37,38,40)/t26-/m1/s1
InChIKeyLRNJDSRLFXASRX-AREMUKBSSA-N
XLogP3.39
TPSA158.48 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
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-[(2R)-2-ethylmorpholin-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-[(2R)-2-ethylmorpholin-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-[(2R)-2-ethylmorpholin-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 167444414) is N-[2-[(2R)-2-ethylmorpholin-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-[(2R)-2-ethylmorpholin-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-[(2R)-2-ethylmorpholin-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 CC[C@@H]1CN(CCNC(=O)c2cnc(C)c(Nc3nn(C)c4nc(Nc5ccnc(N6CCC(CCO)CC6)c5)ncc34)c2)CCO1.
What is the InChIKey of N-[2-[(2R)-2-ethylmorpholin-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 LRNJDSRLFXASRX-AREMUKBSSA-N. The full InChI is InChI=1S/C33H45N11O3/c1-4-26-21-43(14-16-47-26)13-10-35-32(46)24-17-28(22(2)36-19-24)39-30-27-20-37-33(40-31(27)42(3)41-30)38-25-5-9-34-29(18-25)44-11-6-23(7-12-44)8-15-45/h5,9,17-20,23,26,45H,4,6-8,10-16,21H2,1-3H3,(H,35,46)(H,39,41)(H,34,37,38,40)/t26-/m1/s1.
What are the key properties of N-[2-[(2R)-2-ethylmorpholin-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-[(2R)-2-ethylmorpholin-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, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-ethylmorpholin-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 167444414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).