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

C16H28N8O — CID 134520204

IUPAC1-[[2-[[(2S)-butan-2-yl]amino]-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methylpropan-2-ol
SMILESCC[C@H](C)Nc1nc(NC)c2nc(NCC(C)(C)O)nc(NC)c2n1
InChIInChI=1S/C16H28N8O/c1-7-9(2)20-15-22-11-10(13(18-6)24-15)21-14(23-12(11)17-5)19-8-16(3,4)25/h9,25H,7-8H2,1-6H3,(H2,17,19,21,23)(H2,18,20,22,24)/t9-/m0/s1
InChIKeyIDKUEYYXDANNFP-VIFPVBQESA-N
MW348.46 g/mol
LogP1.90
Rot. Bonds8

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

1-[[2-[[(2S)-butan-2-yl]amino]-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methylpropan-2-ol (PubChem CID 134520204) has the molecular formula C16H28N8O and a molecular weight of 348.46 g/mol. Its IUPAC name is 1-[[2-[[(2S)-butan-2-yl]amino]-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[2-[[(2S)-butan-2-yl]amino]-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methylpropan-2-ol
PubChem CID134520204
Molecular FormulaC16H28N8O
Molecular Weight348.46 g/mol
Exact Mass348.24
IUPAC Name1-[[2-[[(2S)-butan-2-yl]amino]-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methylpropan-2-ol
SMILESCC[C@H](C)Nc1nc(NC)c2nc(NCC(C)(C)O)nc(NC)c2n1
InChIInChI=1S/C16H28N8O/c1-7-9(2)20-15-22-11-10(13(18-6)24-15)21-14(23-12(11)17-5)19-8-16(3,4)25/h9,25H,7-8H2,1-6H3,(H2,17,19,21,23)(H2,18,20,22,24)/t9-/m0/s1
InChIKeyIDKUEYYXDANNFP-VIFPVBQESA-N
XLogP1.90
TPSA119.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 1-[[2-[[(2S)-butan-2-yl]amino]-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methylpropan-2-ol with MolForge

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Related Compounds

2-methyl-1-[[4,6,8-tris(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride
CID 134520334
1-[[8-ethyl-2,4-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methylpropan-2-ol
CID 158932033
1-[[2,6-bis(methylamino)-8-(propylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;hydrochloride
CID 134520392
4-N,8-N-dimethyl-2-N,6-N-dipropylpyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine;hydrochloride
CID 90456592
1-[[4,8-bis(methylamino)-6-(prop-2-enylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propan-2-ol;hydrochloride
CID 134520414
2-N-butan-2-yl-4-N-methyl-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80765920
4-N,8-N-dimethyl-2-N,6-N-bis(prop-2-enyl)pyrimido[5,4-d]pyrimidine-2,4,6,8-tetramine;hydrochloride
CID 118864845
1-[[6-(cyclopropylmethylamino)-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]butan-2-ol;hydrochloride
CID 134520549
3-[[4,8-bis(methylamino)-6-(propylamino)pyrimido[5,4-d]pyrimidin-2-yl]amino]propane-1,2-diol;hydrochloride
CID 134520131
2-[[2,6-bis(methylamino)-8-(propylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]propan-1-ol;hydrochloride
CID 134520124
2-N-butan-2-yl-6-chloro-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80766369
4-N-butan-2-yl-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80765465

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[(2S)-butan-2-yl]amino]-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[2-[[(2S)-butan-2-yl]amino]-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methylpropan-2-ol (CID 134520204) is 1-[[2-[[(2S)-butan-2-yl]amino]-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[2-[[(2S)-butan-2-yl]amino]-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[2-[[(2S)-butan-2-yl]amino]-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methylpropan-2-ol is CC[C@H](C)Nc1nc(NC)c2nc(NCC(C)(C)O)nc(NC)c2n1.
What is the InChIKey of 1-[[2-[[(2S)-butan-2-yl]amino]-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methylpropan-2-ol?
The InChIKey is IDKUEYYXDANNFP-VIFPVBQESA-N. The full InChI is InChI=1S/C16H28N8O/c1-7-9(2)20-15-22-11-10(13(18-6)24-15)21-14(23-12(11)17-5)19-8-16(3,4)25/h9,25H,7-8H2,1-6H3,(H2,17,19,21,23)(H2,18,20,22,24)/t9-/m0/s1.
What are the key properties of 1-[[2-[[(2S)-butan-2-yl]amino]-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methylpropan-2-ol?
1-[[2-[[(2S)-butan-2-yl]amino]-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methylpropan-2-ol has a molecular weight of 348.46 g/mol, XLogP of 1.90, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[(2S)-butan-2-yl]amino]-4,8-bis(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 134520204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).