ethyl 4-(cyclopentylamino)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidine-5-carboxylate

C26H37N7O4 — CID 68899723

IUPACethyl 4-(cyclopentylamino)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1NC1CCCC1
InChIInChI=1S/C26H37N7O4/c1-5-36-23(34)20-17-28-24(31-22(20)29-18-8-6-7-9-18)30-21-11-10-19(16-27-21)32-12-14-33(15-13-32)25(35)37-26(2,3)4/h10-11,16-18H,5-9,12-15H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyVLRXNVMZLINYFY-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.20
Rot. Bonds7

About ethyl 4-(cyclopentylamino)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidine-5-carboxylate

ethyl 4-(cyclopentylamino)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidine-5-carboxylate (PubChem CID 68899723) has the molecular formula C26H37N7O4 and a molecular weight of 511.63 g/mol. Its IUPAC name is ethyl 4-(cyclopentylamino)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyclopentylamino)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidine-5-carboxylate
PubChem CID68899723
Molecular FormulaC26H37N7O4
Molecular Weight511.63 g/mol
Exact Mass511.29
IUPAC Nameethyl 4-(cyclopentylamino)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1NC1CCCC1
InChIInChI=1S/C26H37N7O4/c1-5-36-23(34)20-17-28-24(31-22(20)29-18-8-6-7-9-18)30-21-11-10-19(16-27-21)32-12-14-33(15-13-32)25(35)37-26(2,3)4/h10-11,16-18H,5-9,12-15H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyVLRXNVMZLINYFY-UHFFFAOYSA-N
XLogP4.20
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclopentylamino)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(cyclopentylamino)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidine-5-carboxylate (CID 68899723) is ethyl 4-(cyclopentylamino)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(cyclopentylamino)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(cyclopentylamino)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1NC1CCCC1.
What is the InChIKey of ethyl 4-(cyclopentylamino)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidine-5-carboxylate?
The InChIKey is VLRXNVMZLINYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O4/c1-5-36-23(34)20-17-28-24(31-22(20)29-18-8-6-7-9-18)30-21-11-10-19(16-27-21)32-12-14-33(15-13-32)25(35)37-26(2,3)4/h10-11,16-18H,5-9,12-15H2,1-4H3,(H2,27,28,29,30,31).
What are the key properties of ethyl 4-(cyclopentylamino)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidine-5-carboxylate?
ethyl 4-(cyclopentylamino)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidine-5-carboxylate has a molecular weight of 511.63 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclopentylamino)-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 68899723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).