[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-(4-methylpiperazin-1-yl)methanone

C23H30N6O3 — CID 118286387

IUPAC[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC(C)C)nc2[nH]ccc12
InChIInChI=1S/C23H30N6O3/c1-5-31-21-17-8-9-24-20(17)26-23(27-21)25-18-7-6-16(14-19(18)32-15(2)3)22(30)29-12-10-28(4)11-13-29/h6-9,14-15H,5,10-13H2,1-4H3,(H2,24,25,26,27)
InChIKeyLABPCPFLOINJNJ-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.28
Rot. Bonds7

About [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-(4-methylpiperazin-1-yl)methanone

[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 118286387) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID118286387
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC(C)C)nc2[nH]ccc12
InChIInChI=1S/C23H30N6O3/c1-5-31-21-17-8-9-24-20(17)26-23(27-21)25-18-7-6-16(14-19(18)32-15(2)3)22(30)29-12-10-28(4)11-13-29/h6-9,14-15H,5,10-13H2,1-4H3,(H2,24,25,26,27)
InChIKeyLABPCPFLOINJNJ-UHFFFAOYSA-N
XLogP3.28
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-(4-methylpiperazin-1-yl)methanone (CID 118286387) is [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-(4-methylpiperazin-1-yl)methanone is CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC(C)C)nc2[nH]ccc12.
What is the InChIKey of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LABPCPFLOINJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-5-31-21-17-8-9-24-20(17)26-23(27-21)25-18-7-6-16(14-19(18)32-15(2)3)22(30)29-12-10-28(4)11-13-29/h6-9,14-15H,5,10-13H2,1-4H3,(H2,24,25,26,27).
What are the key properties of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 438.53 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-propan-2-yloxyphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 118286387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).