6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

C23H29N9O — CID 169243295

IUPAC6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESCN1CCN(c2ccc(-c3cc(C(N)=O)c4ncnc(N[C@H]5CCCNC5)c4n3)cn2)CC1
InChIInChI=1S/C23H29N9O/c1-31-7-9-32(10-8-31)19-5-4-15(12-26-19)18-11-17(22(24)33)20-21(30-18)23(28-14-27-20)29-16-3-2-6-25-13-16/h4-5,11-12,14,16,25H,2-3,6-10,13H2,1H3,(H2,24,33)(H,27,28,29)/t16-/m0/s1
InChIKeyFSNILODBJXUTPG-INIZCTEOSA-N
MW447.55 g/mol
LogP1.10
Rot. Bonds5

About 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide

6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (PubChem CID 169243295) has the molecular formula C23H29N9O and a molecular weight of 447.55 g/mol. Its IUPAC name is 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
PubChem CID169243295
Molecular FormulaC23H29N9O
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESCN1CCN(c2ccc(-c3cc(C(N)=O)c4ncnc(N[C@H]5CCCNC5)c4n3)cn2)CC1
InChIInChI=1S/C23H29N9O/c1-31-7-9-32(10-8-31)19-5-4-15(12-26-19)18-11-17(22(24)33)20-21(30-18)23(28-14-27-20)29-16-3-2-6-25-13-16/h4-5,11-12,14,16,25H,2-3,6-10,13H2,1H3,(H2,24,33)(H,27,28,29)/t16-/m0/s1
InChIKeyFSNILODBJXUTPG-INIZCTEOSA-N
XLogP1.10
TPSA125.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The IUPAC name of 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide (CID 169243295) is 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide.
What is the SMILES notation for 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The canonical SMILES for 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is CN1CCN(c2ccc(-c3cc(C(N)=O)c4ncnc(N[C@H]5CCCNC5)c4n3)cn2)CC1.
What is the InChIKey of 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
The InChIKey is FSNILODBJXUTPG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29N9O/c1-31-7-9-32(10-8-31)19-5-4-15(12-26-19)18-11-17(22(24)33)20-21(30-18)23(28-14-27-20)29-16-3-2-6-25-13-16/h4-5,11-12,14,16,25H,2-3,6-10,13H2,1H3,(H2,24,33)(H,27,28,29)/t16-/m0/s1.
What are the key properties of 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide?
6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide has a molecular weight of 447.55 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-[[(3S)-piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 169243295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).