(3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one

C27H37N5O4 — CID 160906220

IUPAC(3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one
SMILESCC[C@@H](C)CC(=O)c1cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)nc(OC[C@H](C)OC)n1
InChIInChI=1S/C27H37N5O4/c1-6-17(2)13-22(33)21-14-24(31-27(30-21)36-16-18(3)34-4)32-11-8-19(9-12-32)20-15-29-26-25(20)23(35-5)7-10-28-26/h7,10,14-15,17-19H,6,8-9,11-13,16H2,1-5H3,(H,28,29)/t17-,18+/m1/s1
InChIKeyORUCJRMBODMPPP-MSOLQXFVSA-N
MW495.62 g/mol
LogP4.78
Rot. Bonds11

About (3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one

(3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one (PubChem CID 160906220) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is (3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name(3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one
PubChem CID160906220
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name(3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one
SMILESCC[C@@H](C)CC(=O)c1cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)nc(OC[C@H](C)OC)n1
InChIInChI=1S/C27H37N5O4/c1-6-17(2)13-22(33)21-14-24(31-27(30-21)36-16-18(3)34-4)32-11-8-19(9-12-32)20-15-29-26-25(20)23(35-5)7-10-28-26/h7,10,14-15,17-19H,6,8-9,11-13,16H2,1-5H3,(H,28,29)/t17-,18+/m1/s1
InChIKeyORUCJRMBODMPPP-MSOLQXFVSA-N
XLogP4.78
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one?
The IUPAC name of (3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one (CID 160906220) is (3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one.
What is the SMILES notation for (3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one?
The canonical SMILES for (3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one is CC[C@@H](C)CC(=O)c1cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)nc(OC[C@H](C)OC)n1.
What is the InChIKey of (3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one?
The InChIKey is ORUCJRMBODMPPP-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-6-17(2)13-22(33)21-14-24(31-27(30-21)36-16-18(3)34-4)32-11-8-19(9-12-32)20-15-29-26-25(20)23(35-5)7-10-28-26/h7,10,14-15,17-19H,6,8-9,11-13,16H2,1-5H3,(H,28,29)/t17-,18+/m1/s1.
What are the key properties of (3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one?
(3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one has a molecular weight of 495.62 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]-3-methylpentan-1-one is sourced from PubChem (CID 160906220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).