8-N-[(3S)-oxan-3-yl]-6-[(3R)-oxolan-3-yl]-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine

C26H34N8O2 — CID 134586538

IUPAC8-N-[(3S)-oxan-3-yl]-6-[(3R)-oxolan-3-yl]-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESc1cc(Nc2ncc3cc([C@H]4CCOC4)nc(N[C@H]4CCCOC4)c3n2)ncc1CN1CCNCC1
InChIInChI=1S/C26H34N8O2/c1-2-21(17-35-10-1)30-25-24-20(12-22(31-25)19-5-11-36-16-19)14-29-26(33-24)32-23-4-3-18(13-28-23)15-34-8-6-27-7-9-34/h3-4,12-14,19,21,27H,1-2,5-11,15-17H2,(H,30,31)(H,28,29,32,33)/t19-,21-/m0/s1
InChIKeyMWYZKZRNQYRVOE-FPOVZHCZSA-N
MW490.61 g/mol
LogP2.66
Rot. Bonds7

About 8-N-[(3S)-oxan-3-yl]-6-[(3R)-oxolan-3-yl]-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine

8-N-[(3S)-oxan-3-yl]-6-[(3R)-oxolan-3-yl]-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 134586538) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 8-N-[(3S)-oxan-3-yl]-6-[(3R)-oxolan-3-yl]-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name8-N-[(3S)-oxan-3-yl]-6-[(3R)-oxolan-3-yl]-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID134586538
Molecular FormulaC26H34N8O2
Molecular Weight490.61 g/mol
Exact Mass490.28
IUPAC Name8-N-[(3S)-oxan-3-yl]-6-[(3R)-oxolan-3-yl]-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESc1cc(Nc2ncc3cc([C@H]4CCOC4)nc(N[C@H]4CCCOC4)c3n2)ncc1CN1CCNCC1
InChIInChI=1S/C26H34N8O2/c1-2-21(17-35-10-1)30-25-24-20(12-22(31-25)19-5-11-36-16-19)14-29-26(33-24)32-23-4-3-18(13-28-23)15-34-8-6-27-7-9-34/h3-4,12-14,19,21,27H,1-2,5-11,15-17H2,(H,30,31)(H,28,29,32,33)/t19-,21-/m0/s1
InChIKeyMWYZKZRNQYRVOE-FPOVZHCZSA-N
XLogP2.66
TPSA109.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 8-N-[(3S)-oxan-3-yl]-6-[(3R)-oxolan-3-yl]-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-[(3S)-oxan-3-yl]-6-[(3R)-oxolan-3-yl]-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 8-N-[(3S)-oxan-3-yl]-6-[(3R)-oxolan-3-yl]-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine (CID 134586538) is 8-N-[(3S)-oxan-3-yl]-6-[(3R)-oxolan-3-yl]-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 8-N-[(3S)-oxan-3-yl]-6-[(3R)-oxolan-3-yl]-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 8-N-[(3S)-oxan-3-yl]-6-[(3R)-oxolan-3-yl]-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine is c1cc(Nc2ncc3cc([C@H]4CCOC4)nc(N[C@H]4CCCOC4)c3n2)ncc1CN1CCNCC1.
What is the InChIKey of 8-N-[(3S)-oxan-3-yl]-6-[(3R)-oxolan-3-yl]-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is MWYZKZRNQYRVOE-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H34N8O2/c1-2-21(17-35-10-1)30-25-24-20(12-22(31-25)19-5-11-36-16-19)14-29-26(33-24)32-23-4-3-18(13-28-23)15-34-8-6-27-7-9-34/h3-4,12-14,19,21,27H,1-2,5-11,15-17H2,(H,30,31)(H,28,29,32,33)/t19-,21-/m0/s1.
What are the key properties of 8-N-[(3S)-oxan-3-yl]-6-[(3R)-oxolan-3-yl]-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
8-N-[(3S)-oxan-3-yl]-6-[(3R)-oxolan-3-yl]-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 490.61 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[(3S)-oxan-3-yl]-6-[(3R)-oxolan-3-yl]-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 134586538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).