1-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-methoxycarbonyl-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-6-oxopyridine-3-carboxylic acid

C47H48N12O6 — CID 155114527

IUPAC1-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-methoxycarbonyl-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-6-oxopyridine-3-carboxylic acid
SMILESCOC(=O)c1cc(C2CC2c2cnc(N[C@H]3CC[C@H](Nc4ccc(-n5cc(C(=O)O)ccc5=O)cn4)C3)nc2)c(=O)n(-c2ccc(N[C@H]3CC[C@H](Nc4ncc(C5CC5)cn4)C3)nc2)c1
InChIInChI=1S/C47H48N12O6/c1-65-45(64)28-14-39(43(61)59(25-28)36-10-12-41(49-23-36)55-32-5-7-33(15-32)56-46-50-18-29(19-51-46)26-2-3-26)38-17-37(38)30-20-52-47(53-21-30)57-34-8-6-31(16-34)54-40-11-9-35(22-48-40)58-24-27(44(62)63)4-13-42(58)60/h4,9-14,18-26,31-34,37-38H,2-3,5-8,15-17H2,1H3,(H,48,54)(H,49,55)(H,62,63)(H,50,51,56)(H,52,53,57)/t31-,32-,33-,34-,37?,38?/m0/s1
InChIKeyUULSXJUWBVTLPG-SUPJNXPWSA-N
MW876.98 g/mol
LogP5.88
Rot. Bonds15

About 1-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-methoxycarbonyl-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-6-oxopyridine-3-carboxylic acid

1-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-methoxycarbonyl-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 155114527) has the molecular formula C47H48N12O6 and a molecular weight of 876.98 g/mol. Its IUPAC name is 1-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-methoxycarbonyl-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-methoxycarbonyl-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-6-oxopyridine-3-carboxylic acid
PubChem CID155114527
Molecular FormulaC47H48N12O6
Molecular Weight876.98 g/mol
Exact Mass876.38
IUPAC Name1-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-methoxycarbonyl-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-6-oxopyridine-3-carboxylic acid
SMILESCOC(=O)c1cc(C2CC2c2cnc(N[C@H]3CC[C@H](Nc4ccc(-n5cc(C(=O)O)ccc5=O)cn4)C3)nc2)c(=O)n(-c2ccc(N[C@H]3CC[C@H](Nc4ncc(C5CC5)cn4)C3)nc2)c1
InChIInChI=1S/C47H48N12O6/c1-65-45(64)28-14-39(43(61)59(25-28)36-10-12-41(49-23-36)55-32-5-7-33(15-32)56-46-50-18-29(19-51-46)26-2-3-26)38-17-37(38)30-20-52-47(53-21-30)57-34-8-6-31(16-34)54-40-11-9-35(22-48-40)58-24-27(44(62)63)4-13-42(58)60/h4,9-14,18-26,31-34,37-38H,2-3,5-8,15-17H2,1H3,(H,48,54)(H,49,55)(H,62,63)(H,50,51,56)(H,52,53,57)/t31-,32-,33-,34-,37?,38?/m0/s1
InChIKeyUULSXJUWBVTLPG-SUPJNXPWSA-N
XLogP5.88
TPSA233.06 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.98
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 1-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-methoxycarbonyl-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-6-oxopyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-methoxycarbonyl-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-methoxycarbonyl-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-6-oxopyridine-3-carboxylic acid (CID 155114527) is 1-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-methoxycarbonyl-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-methoxycarbonyl-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-methoxycarbonyl-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-6-oxopyridine-3-carboxylic acid is COC(=O)c1cc(C2CC2c2cnc(N[C@H]3CC[C@H](Nc4ccc(-n5cc(C(=O)O)ccc5=O)cn4)C3)nc2)c(=O)n(-c2ccc(N[C@H]3CC[C@H](Nc4ncc(C5CC5)cn4)C3)nc2)c1.
What is the InChIKey of 1-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-methoxycarbonyl-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is UULSXJUWBVTLPG-SUPJNXPWSA-N. The full InChI is InChI=1S/C47H48N12O6/c1-65-45(64)28-14-39(43(61)59(25-28)36-10-12-41(49-23-36)55-32-5-7-33(15-32)56-46-50-18-29(19-51-46)26-2-3-26)38-17-37(38)30-20-52-47(53-21-30)57-34-8-6-31(16-34)54-40-11-9-35(22-48-40)58-24-27(44(62)63)4-13-42(58)60/h4,9-14,18-26,31-34,37-38H,2-3,5-8,15-17H2,1H3,(H,48,54)(H,49,55)(H,62,63)(H,50,51,56)(H,52,53,57)/t31-,32-,33-,34-,37?,38?/m0/s1.
What are the key properties of 1-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-methoxycarbonyl-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-6-oxopyridine-3-carboxylic acid?
1-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-methoxycarbonyl-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 876.98 g/mol, XLogP of 5.88, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1S,3S)-3-[[5-[2-[1-[6-[[(1S,3S)-3-[(5-cyclopropylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-5-methoxycarbonyl-2-oxo-3-pyridinyl]cyclopropyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-3-pyridinyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 155114527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).