N-[(1R,2S)-2-hydroxycyclobutyl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide

C26H33N7O5 — CID 121409551

IUPACN-[(1R,2S)-2-hydroxycyclobutyl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide
SMILESCOc1ccnc2n[nH]c(C3CCN(c4cc(C(=O)N[C@@H]5CC[C@@H]5O)nc(OC[C@@H]5CCCO5)n4)CC3)c12
InChIInChI=1S/C26H33N7O5/c1-36-20-6-9-27-24-22(20)23(31-32-24)15-7-10-33(11-8-15)21-13-18(25(35)28-17-4-5-19(17)34)29-26(30-21)38-14-16-3-2-12-37-16/h6,9,13,15-17,19,34H,2-5,7-8,10-12,14H2,1H3,(H,28,35)(H,27,31,32)/t16-,17+,19-/m0/s1
InChIKeyYUCHGECHYWJHKU-SCTDSRPQSA-N
MW523.59 g/mol
LogP1.95
Rot. Bonds8

About N-[(1R,2S)-2-hydroxycyclobutyl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide

N-[(1R,2S)-2-hydroxycyclobutyl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide (PubChem CID 121409551) has the molecular formula C26H33N7O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[(1R,2S)-2-hydroxycyclobutyl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-hydroxycyclobutyl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide
PubChem CID121409551
Molecular FormulaC26H33N7O5
Molecular Weight523.59 g/mol
Exact Mass523.25
IUPAC NameN-[(1R,2S)-2-hydroxycyclobutyl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide
SMILESCOc1ccnc2n[nH]c(C3CCN(c4cc(C(=O)N[C@@H]5CC[C@@H]5O)nc(OC[C@@H]5CCCO5)n4)CC3)c12
InChIInChI=1S/C26H33N7O5/c1-36-20-6-9-27-24-22(20)23(31-32-24)15-7-10-33(11-8-15)21-13-18(25(35)28-17-4-5-19(17)34)29-26(30-21)38-14-16-3-2-12-37-16/h6,9,13,15-17,19,34H,2-5,7-8,10-12,14H2,1H3,(H,28,35)(H,27,31,32)/t16-,17+,19-/m0/s1
InChIKeyYUCHGECHYWJHKU-SCTDSRPQSA-N
XLogP1.95
TPSA147.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-hydroxycyclobutyl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide?
The IUPAC name of N-[(1R,2S)-2-hydroxycyclobutyl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide (CID 121409551) is N-[(1R,2S)-2-hydroxycyclobutyl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-hydroxycyclobutyl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-hydroxycyclobutyl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide is COc1ccnc2n[nH]c(C3CCN(c4cc(C(=O)N[C@@H]5CC[C@@H]5O)nc(OC[C@@H]5CCCO5)n4)CC3)c12.
What is the InChIKey of N-[(1R,2S)-2-hydroxycyclobutyl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide?
The InChIKey is YUCHGECHYWJHKU-SCTDSRPQSA-N. The full InChI is InChI=1S/C26H33N7O5/c1-36-20-6-9-27-24-22(20)23(31-32-24)15-7-10-33(11-8-15)21-13-18(25(35)28-17-4-5-19(17)34)29-26(30-21)38-14-16-3-2-12-37-16/h6,9,13,15-17,19,34H,2-5,7-8,10-12,14H2,1H3,(H,28,35)(H,27,31,32)/t16-,17+,19-/m0/s1.
What are the key properties of N-[(1R,2S)-2-hydroxycyclobutyl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide?
N-[(1R,2S)-2-hydroxycyclobutyl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-hydroxycyclobutyl]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).