1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride

C16H27ClN8O — CID 134520549

IUPAC1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride
SMILESCCC(O)CNc1nc(NC)c2nc(NCC3CC3)nc(NC)c2n1.Cl
InChIInChI=1S/C16H26N8O.ClH/c1-4-10(25)8-20-16-22-12-11(14(18-3)24-16)21-15(23-13(12)17-2)19-7-9-5-6-9;/h9-10,25H,4-8H2,1-3H3,(H2,17,19,21,23)(H2,18,20,22,24);1H
InChIKeyFLJXFFSANCXNOY-UHFFFAOYSA-N
MW382.90 g/mol
LogP1.93
Rot. Bonds9

About 1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride

1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride (PubChem CID 134520549) has the molecular formula C16H27ClN8O and a molecular weight of 382.90 g/mol. Its IUPAC name is 1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride
PubChem CID134520549
Molecular FormulaC16H27ClN8O
Molecular Weight382.90 g/mol
Exact Mass382.20
IUPAC Name1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride
SMILESCCC(O)CNc1nc(NC)c2nc(NCC3CC3)nc(NC)c2n1.Cl
InChIInChI=1S/C16H26N8O.ClH/c1-4-10(25)8-20-16-22-12-11(14(18-3)24-16)21-15(23-13(12)17-2)19-7-9-5-6-9;/h9-10,25H,4-8H2,1-3H3,(H2,17,19,21,23)(H2,18,20,22,24);1H
InChIKeyFLJXFFSANCXNOY-UHFFFAOYSA-N
XLogP1.93
TPSA119.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride?
The IUPAC name of 1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride (CID 134520549) is 1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride.
What is the SMILES notation for 1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride?
The canonical SMILES for 1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride is CCC(O)CNc1nc(NC)c2nc(NCC3CC3)nc(NC)c2n1.Cl.
What is the InChIKey of 1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride?
The InChIKey is FLJXFFSANCXNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N8O.ClH/c1-4-10(25)8-20-16-22-12-11(14(18-3)24-16)21-15(23-13(12)17-2)19-7-9-5-6-9;/h9-10,25H,4-8H2,1-3H3,(H2,17,19,21,23)(H2,18,20,22,24);1H.
What are the key properties of 1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride?
1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride has a molecular weight of 382.90 g/mol, XLogP of 1.93, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride is sourced from PubChem (CID 134520549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).