2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(ethylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide

C27H34FN9O2 — CID 46918178

IUPAC2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(ethylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2)ncc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C27H34FN9O2/c1-2-30-25-20(26(38)31-10-13-37-11-4-3-5-12-37)17-33-24(36-25)19-7-8-22(21(28)14-19)35-27(39)34-16-18-6-9-23(29)32-15-18/h6-9,14-15,17H,2-5,10-13,16H2,1H3,(H2,29,32)(H,31,38)(H,30,33,36)(H2,34,35,39)
InChIKeyQRBHLAXKKQRDMO-UHFFFAOYSA-N
MW535.63 g/mol
LogP3.23
Rot. Bonds10

About 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(ethylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide

2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(ethylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide (PubChem CID 46918178) has the molecular formula C27H34FN9O2 and a molecular weight of 535.63 g/mol. Its IUPAC name is 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(ethylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(ethylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
PubChem CID46918178
Molecular FormulaC27H34FN9O2
Molecular Weight535.63 g/mol
Exact Mass535.28
IUPAC Name2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(ethylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2)ncc1C(=O)NCCN1CCCCC1
InChIInChI=1S/C27H34FN9O2/c1-2-30-25-20(26(38)31-10-13-37-11-4-3-5-12-37)17-33-24(36-25)19-7-8-22(21(28)14-19)35-27(39)34-16-18-6-9-23(29)32-15-18/h6-9,14-15,17H,2-5,10-13,16H2,1H3,(H2,29,32)(H,31,38)(H,30,33,36)(H2,34,35,39)
InChIKeyQRBHLAXKKQRDMO-UHFFFAOYSA-N
XLogP3.23
TPSA150.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(ethylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(ethylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide (CID 46918178) is 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(ethylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(ethylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(ethylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide is CCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2)ncc1C(=O)NCCN1CCCCC1.
What is the InChIKey of 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(ethylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
The InChIKey is QRBHLAXKKQRDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN9O2/c1-2-30-25-20(26(38)31-10-13-37-11-4-3-5-12-37)17-33-24(36-25)19-7-8-22(21(28)14-19)35-27(39)34-16-18-6-9-23(29)32-15-18/h6-9,14-15,17H,2-5,10-13,16H2,1H3,(H2,29,32)(H,31,38)(H,30,33,36)(H2,34,35,39).
What are the key properties of 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(ethylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide?
2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(ethylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 3.23, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-(ethylamino)-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 46918178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).