4-[6-[[6-[(1R)-1-benzoyloxyethyl]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid

C29H30N8O5 — CID 139529061

IUPAC4-[6-[[6-[(1R)-1-benzoyloxyethyl]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid
SMILESCC(C)Nc1nc([C@@H](C)OC(=O)c2ccccc2)cc2cnc(Nc3ccc(N4CCN(C(=O)O)CC4=O)cn3)nc12
InChIInChI=1S/C29H30N8O5/c1-17(2)32-26-25-20(13-22(33-26)18(3)42-27(39)19-7-5-4-6-8-19)14-31-28(35-25)34-23-10-9-21(15-30-23)37-12-11-36(29(40)41)16-24(37)38/h4-10,13-15,17-18H,11-12,16H2,1-3H3,(H,32,33)(H,40,41)(H,30,31,34,35)/t18-/m1/s1
InChIKeySZAXYKWMQDQCLT-GOSISDBHSA-N
MW570.61 g/mol
LogP4.23
Rot. Bonds8

About 4-[6-[[6-[(1R)-1-benzoyloxyethyl]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid

4-[6-[[6-[(1R)-1-benzoyloxyethyl]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid (PubChem CID 139529061) has the molecular formula C29H30N8O5 and a molecular weight of 570.61 g/mol. Its IUPAC name is 4-[6-[[6-[(1R)-1-benzoyloxyethyl]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[[6-[(1R)-1-benzoyloxyethyl]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid
PubChem CID139529061
Molecular FormulaC29H30N8O5
Molecular Weight570.61 g/mol
Exact Mass570.23
IUPAC Name4-[6-[[6-[(1R)-1-benzoyloxyethyl]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid
SMILESCC(C)Nc1nc([C@@H](C)OC(=O)c2ccccc2)cc2cnc(Nc3ccc(N4CCN(C(=O)O)CC4=O)cn3)nc12
InChIInChI=1S/C29H30N8O5/c1-17(2)32-26-25-20(13-22(33-26)18(3)42-27(39)19-7-5-4-6-8-19)14-31-28(35-25)34-23-10-9-21(15-30-23)37-12-11-36(29(40)41)16-24(37)38/h4-10,13-15,17-18H,11-12,16H2,1-3H3,(H,32,33)(H,40,41)(H,30,31,34,35)/t18-/m1/s1
InChIKeySZAXYKWMQDQCLT-GOSISDBHSA-N
XLogP4.23
TPSA162.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.61
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[6-[[6-[(1R)-1-benzoyloxyethyl]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[6-[(1R)-1-benzoyloxyethyl]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid?
The IUPAC name of 4-[6-[[6-[(1R)-1-benzoyloxyethyl]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid (CID 139529061) is 4-[6-[[6-[(1R)-1-benzoyloxyethyl]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[[6-[(1R)-1-benzoyloxyethyl]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-[[6-[(1R)-1-benzoyloxyethyl]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid is CC(C)Nc1nc([C@@H](C)OC(=O)c2ccccc2)cc2cnc(Nc3ccc(N4CCN(C(=O)O)CC4=O)cn3)nc12.
What is the InChIKey of 4-[6-[[6-[(1R)-1-benzoyloxyethyl]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid?
The InChIKey is SZAXYKWMQDQCLT-GOSISDBHSA-N. The full InChI is InChI=1S/C29H30N8O5/c1-17(2)32-26-25-20(13-22(33-26)18(3)42-27(39)19-7-5-4-6-8-19)14-31-28(35-25)34-23-10-9-21(15-30-23)37-12-11-36(29(40)41)16-24(37)38/h4-10,13-15,17-18H,11-12,16H2,1-3H3,(H,32,33)(H,40,41)(H,30,31,34,35)/t18-/m1/s1.
What are the key properties of 4-[6-[[6-[(1R)-1-benzoyloxyethyl]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid?
4-[6-[[6-[(1R)-1-benzoyloxyethyl]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid has a molecular weight of 570.61 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[6-[(1R)-1-benzoyloxyethyl]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylic acid is sourced from PubChem (CID 139529061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).