2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

C32H40N12O2 — CID 170672753

IUPAC2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cncc(NCCN(C)C)n4)C3)cccc12
InChIInChI=1S/C32H40N12O2/c1-20-14-36-32(39-26-13-21(2)43(5)41-26)40-30(20)24-15-35-31-23(24)7-6-8-25(31)37-28(45)19-44-11-9-22(18-44)46-29-17-33-16-27(38-29)34-10-12-42(3)4/h6-8,13-17,22,35H,9-12,18-19H2,1-5H3,(H,34,38)(H,37,45)(H,36,39,40,41)/t22-/m0/s1
InChIKeyYBHAGGLHWBUFDO-QFIPXVFZSA-N
MW624.75 g/mol
LogP3.57
Rot. Bonds12

About 2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (PubChem CID 170672753) has the molecular formula C32H40N12O2 and a molecular weight of 624.75 g/mol. Its IUPAC name is 2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
PubChem CID170672753
Molecular FormulaC32H40N12O2
Molecular Weight624.75 g/mol
Exact Mass624.34
IUPAC Name2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cncc(NCCN(C)C)n4)C3)cccc12
InChIInChI=1S/C32H40N12O2/c1-20-14-36-32(39-26-13-21(2)43(5)41-26)40-30(20)24-15-35-31-23(24)7-6-8-25(31)37-28(45)19-44-11-9-22(18-44)46-29-17-33-16-27(38-29)34-10-12-42(3)4/h6-8,13-17,22,35H,9-12,18-19H2,1-5H3,(H,34,38)(H,37,45)(H,36,39,40,41)/t22-/m0/s1
InChIKeyYBHAGGLHWBUFDO-QFIPXVFZSA-N
XLogP3.57
TPSA154.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.75
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The IUPAC name of 2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (CID 170672753) is 2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cncc(NCCN(C)C)n4)C3)cccc12.
What is the InChIKey of 2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The InChIKey is YBHAGGLHWBUFDO-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H40N12O2/c1-20-14-36-32(39-26-13-21(2)43(5)41-26)40-30(20)24-15-35-31-23(24)7-6-8-25(31)37-28(45)19-44-11-9-22(18-44)46-29-17-33-16-27(38-29)34-10-12-42(3)4/h6-8,13-17,22,35H,9-12,18-19H2,1-5H3,(H,34,38)(H,37,45)(H,36,39,40,41)/t22-/m0/s1.
What are the key properties of 2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide has a molecular weight of 624.75 g/mol, XLogP of 3.57, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is sourced from PubChem (CID 170672753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).