(3R)-4-methoxy-1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-(4-methylpiperazin-1-yl)butan-2-one

C27H34N8O3 — CID 147695289

IUPAC(3R)-4-methoxy-1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-(4-methylpiperazin-1-yl)butan-2-one
SMILESCOC[C@H](C(=O)Cc1cccc2c(-c3ccnc(Nc4cn(C)nc4OC)n3)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C27H34N8O3/c1-33-10-12-35(13-11-33)23(17-37-3)24(36)14-18-6-5-7-19-20(15-29-25(18)19)21-8-9-28-27(30-21)31-22-16-34(2)32-26(22)38-4/h5-9,15-16,23,29H,10-14,17H2,1-4H3,(H,28,30,31)/t23-/m1/s1
InChIKeyGRTWVFADIMFVFB-HSZRJFAPSA-N
MW518.62 g/mol
LogP2.48
Rot. Bonds10

About (3R)-4-methoxy-1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-(4-methylpiperazin-1-yl)butan-2-one

(3R)-4-methoxy-1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-(4-methylpiperazin-1-yl)butan-2-one (PubChem CID 147695289) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is (3R)-4-methoxy-1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-(4-methylpiperazin-1-yl)butan-2-one.

Molecular Properties

Compound Name(3R)-4-methoxy-1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-(4-methylpiperazin-1-yl)butan-2-one
PubChem CID147695289
Molecular FormulaC27H34N8O3
Molecular Weight518.62 g/mol
Exact Mass518.28
IUPAC Name(3R)-4-methoxy-1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-(4-methylpiperazin-1-yl)butan-2-one
SMILESCOC[C@H](C(=O)Cc1cccc2c(-c3ccnc(Nc4cn(C)nc4OC)n3)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C27H34N8O3/c1-33-10-12-35(13-11-33)23(17-37-3)24(36)14-18-6-5-7-19-20(15-29-25(18)19)21-8-9-28-27(30-21)31-22-16-34(2)32-26(22)38-4/h5-9,15-16,23,29H,10-14,17H2,1-4H3,(H,28,30,31)/t23-/m1/s1
InChIKeyGRTWVFADIMFVFB-HSZRJFAPSA-N
XLogP2.48
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-methoxy-1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-(4-methylpiperazin-1-yl)butan-2-one?
The IUPAC name of (3R)-4-methoxy-1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-(4-methylpiperazin-1-yl)butan-2-one (CID 147695289) is (3R)-4-methoxy-1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-(4-methylpiperazin-1-yl)butan-2-one.
What is the SMILES notation for (3R)-4-methoxy-1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-(4-methylpiperazin-1-yl)butan-2-one?
The canonical SMILES for (3R)-4-methoxy-1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-(4-methylpiperazin-1-yl)butan-2-one is COC[C@H](C(=O)Cc1cccc2c(-c3ccnc(Nc4cn(C)nc4OC)n3)c[nH]c12)N1CCN(C)CC1.
What is the InChIKey of (3R)-4-methoxy-1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-(4-methylpiperazin-1-yl)butan-2-one?
The InChIKey is GRTWVFADIMFVFB-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H34N8O3/c1-33-10-12-35(13-11-33)23(17-37-3)24(36)14-18-6-5-7-19-20(15-29-25(18)19)21-8-9-28-27(30-21)31-22-16-34(2)32-26(22)38-4/h5-9,15-16,23,29H,10-14,17H2,1-4H3,(H,28,30,31)/t23-/m1/s1.
What are the key properties of (3R)-4-methoxy-1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-(4-methylpiperazin-1-yl)butan-2-one?
(3R)-4-methoxy-1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-(4-methylpiperazin-1-yl)butan-2-one has a molecular weight of 518.62 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-methoxy-1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-(4-methylpiperazin-1-yl)butan-2-one is sourced from PubChem (CID 147695289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).